Density-Derived Electrostatic and Chemical Methods
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Elsevier
Reference209 articles.
1. Seven confluence principles: A case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules;Manz;RSC Adv.,2020
2. Methods for computing accurate atomic spin moments for collinear and noncollinear magnetism in periodic and nonperiodic materials;Manz;J. Chem. Theory Comput.,2011
3. Introducing DDEC6 atomic population analysis: Part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more;Gabaldon-Limas;RSC Adv.,2018
4. New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: Part 1. Theory and accuracy;Manz;RSC Adv.,2019
5. Chemically meaningful atomic charges that reproduce the electrostatic potential in periodic and nonperiodic materials;Manz;J. Chem. Theory Comput.,2010
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1. On the sensitivity of computed partial charges toward basis set and (exchange‐)correlation treatment;Journal of Computational Chemistry;2024-01-12
2. An automated protocol to construct flexibility parameters for classical forcefields: applications to metal–organic frameworks;RSC Advances;2024
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